2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3-carboxy-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)oxyimino]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,1-dioxo-[1,2,5]thiadiazolo[2,3-a]pyridin-2-yl)-5-oxooxolane-2-carboxylic acid

C29H31N7O14S2 — CID 170397665

About 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3-carboxy-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)oxyimino]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,1-dioxo-[1,2,5]thiadiazolo[2,3-a]pyridin-2-yl)-5-oxooxolane-2-carboxylic acid

2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3-carboxy-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)oxyimino]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,1-dioxo-[1,2,5]thiadiazolo[2,3-a]pyridin-2-yl)-5-oxooxolane-2-carboxylic acid (PubChem CID 170397665) has the molecular formula C29H31N7O14S2 and a molecular weight of 765.74 g/mol. Its IUPAC name is 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3-carboxy-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)oxyimino]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,1-dioxo-[1,2,5]thiadiazolo[2,3-a]pyridin-2-yl)-5-oxooxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3-carboxy-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)oxyimino]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,1-dioxo-[1,2,5]thiadiazolo[2,3-a]pyridin-2-yl)-5-oxooxolane-2-carboxylic acid
• PubChem CID: 170397665
• Molecular Formula: C29H31N7O14S2
• Molecular Weight: 765.74 g/mol
• Exact Mass: 765.14
• IUPAC Name: 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3-carboxy-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)oxyimino]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,1-dioxo-[1,2,5]thiadiazolo[2,3-a]pyridin-2-yl)-5-oxooxolane-2-carboxylic acid
• SMILES: CC1(C)C2CC1CC(O/N=C(\C(=O)N[C@H]1CON(C3(C(=O)O)CC(N4C=C5C=C(O)C(O)=CN5S4(=O)=O)C(=O)O3)C1=O)c1csc(N)n1)(C(=O)O)C2
• InChI: InChI=1S/C29H31N7O14S2/c1-27(2)12-3-13(27)6-28(5-12,24(42)43)50-33-20(16-11-51-26(30)32-16)21(39)31-15-10-48-36(22(15)40)29(25(44)45)7-17(23(41)49-29)35-8-14-4-18(37)19(38)9-34(14)52(35,46)47/h4,8-9,11-13,15,17,37-38H,3,5-7,10H2,1-2H3,(H2,30,32)(H,31,39)(H,42,43)(H,44,45)/b33-20-/t12?,13?,15-,17?,28?,29?/m0/s1
• InChIKey: LBSKDWCLOQAHPC-RETDKRPOSA-N
• XLogP: -0.36
• TPSA: 301.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.74
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3-carboxy-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)oxyimino]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,1-dioxo-[1,2,5]thiadiazolo[2,3-a]pyridin-2-yl)-5-oxooxolane-2-carboxylic acid?

The IUPAC name of 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3-carboxy-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)oxyimino]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,1-dioxo-[1,2,5]thiadiazolo[2,3-a]pyridin-2-yl)-5-oxooxolane-2-carboxylic acid (CID 170397665) is 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3-carboxy-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)oxyimino]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,1-dioxo-[1,2,5]thiadiazolo[2,3-a]pyridin-2-yl)-5-oxooxolane-2-carboxylic acid.

What is the SMILES notation for 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3-carboxy-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)oxyimino]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,1-dioxo-[1,2,5]thiadiazolo[2,3-a]pyridin-2-yl)-5-oxooxolane-2-carboxylic acid?

The canonical SMILES for 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3-carboxy-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)oxyimino]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,1-dioxo-[1,2,5]thiadiazolo[2,3-a]pyridin-2-yl)-5-oxooxolane-2-carboxylic acid is CC1(C)C2CC1CC(O/N=C(\C(=O)N[C@H]1CON(C3(C(=O)O)CC(N4C=C5C=C(O)C(O)=CN5S4(=O)=O)C(=O)O3)C1=O)c1csc(N)n1)(C(=O)O)C2.

What is the InChIKey of 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3-carboxy-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)oxyimino]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,1-dioxo-[1,2,5]thiadiazolo[2,3-a]pyridin-2-yl)-5-oxooxolane-2-carboxylic acid?

The InChIKey is LBSKDWCLOQAHPC-RETDKRPOSA-N. The full InChI is InChI=1S/C29H31N7O14S2/c1-27(2)12-3-13(27)6-28(5-12,24(42)43)50-33-20(16-11-51-26(30)32-16)21(39)31-15-10-48-36(22(15)40)29(25(44)45)7-17(23(41)49-29)35-8-14-4-18(37)19(38)9-34(14)52(35,46)47/h4,8-9,11-13,15,17,37-38H,3,5-7,10H2,1-2H3,(H2,30,32)(H,31,39)(H,42,43)(H,44,45)/b33-20-/t12?,13?,15-,17?,28?,29?/m0/s1.

What are the key properties of 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3-carboxy-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)oxyimino]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,1-dioxo-[1,2,5]thiadiazolo[2,3-a]pyridin-2-yl)-5-oxooxolane-2-carboxylic acid?

2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3-carboxy-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)oxyimino]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,1-dioxo-[1,2,5]thiadiazolo[2,3-a]pyridin-2-yl)-5-oxooxolane-2-carboxylic acid has a molecular weight of 765.74 g/mol, XLogP of -0.36, 9 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3-carboxy-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)oxyimino]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,1-dioxo-[1,2,5]thiadiazolo[2,3-a]pyridin-2-yl)-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 170397665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).